22833475
  -OEChem-10171907083D

 23 24  0     0  0  0  0  0  0999 V2000
    1.3717    2.5797    1.2639 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.7610    1.5764 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -2.0511   -0.3196 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.7798    2.5216 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.3097   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    0.5866   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.6801   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    0.9834    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.5705   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    0.2232    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.3307   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -0.0919    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    0.8092   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.9339   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.7350    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    0.1661   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -0.6061    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -0.8892   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -2.2273   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.1856    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    1.4093   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    0.2666   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387   -1.1005    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
11
10
15
16
9
7
4
3
8
12
13
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.11
11 -0.15
12 -0.15
13 -0.15
14 0.11
15 0.11
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.11
5 -0.17
6 0.08
7 0.08
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 acceptor
6 6 8 9 10 11 14 rings
6 7 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
015C694300000001

> <PUBCHEM_MMFF94_ENERGY>
54.7684

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408037433475198733
11471102 22 18272930544113145916
11543360 7 17023483983588486110
11582403 64 16678296774667129197
11640471 11 16128106636320821121
11715629 250 11239997841167030491
11796584 16 17676204637448607642
12202030 40 18188788252466152571
12236239 1 16343697759524715605
12363563 72 18341616966801759678
12390115 104 17197686414385465288
12596602 18 16343407467202075562
12633257 1 18270125754259090098
12644460 14 17988918981972855434
13134695 92 18272647948366417744
13140716 1 17627489860199968712
13296908 3 18334861614626365327
13544653 18 18341334405477780924
13693222 15 18060420209519462205
13965767 371 15336344872980528379
14115302 16 17095244709296782823
14252887 29 18342451543809673440
14341114 328 15913331320643593827
14386348 63 18335139790936473019
15375358 24 18335974320451729317
15880784 105 18060412525828731679
16752209 62 16805311224457523491
16945 1 18131350851373283436
1813 80 17202503112643290596
18186145 218 8358258159348668196
19862831 5 14418134019373268297
200 152 17632283558960820869
20279233 1 18334290972439251271
204376 136 17773302633967459000
20645477 70 18201707415113191774
20739085 24 17775574126343327016
22854114 59 17846490452696175308
232386 152 16878215467596416849
23526113 38 18408315588321045960
23557571 272 17968367971046032660
23559900 14 17967253074966188846
3082319 5 14707212140707528967
474 4 16987137543541505656
568465 68 18411423929193809874
7097593 13 15911661029268424991
77492 1 16343701053764631637
81228 2 18121226385101733221
9709674 26 18114463456745875087

> <PUBCHEM_SHAPE_MULTIPOLES>
367.75
8.74
2.13
1.91
0.11
0.56
-1.08
-3.36
-2.12
-2.2
-0.58
1.69
-0.47
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.098

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$